2-[(2S,4S,5S)-5-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-4-(3,4-dichlorophenyl)piperidin-2-yl]acetic acid

C22H20Cl4N4O4 — CID 155519583

About 2-[(2S,4S,5S)-5-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-4-(3,4-dichlorophenyl)piperidin-2-yl]acetic acid

2-[(2S,4S,5S)-5-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-4-(3,4-dichlorophenyl)piperidin-2-yl]acetic acid (PubChem CID 155519583) has the molecular formula C22H20Cl4N4O4 and a molecular weight of 546.24 g/mol. Its IUPAC name is 2-[(2S,4S,5S)-5-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-4-(3,4-dichlorophenyl)piperidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,4S,5S)-5-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-4-(3,4-dichlorophenyl)piperidin-2-yl]acetic acid
• PubChem CID: 155519583
• Molecular Formula: C22H20Cl4N4O4
• Molecular Weight: 546.24 g/mol
• Exact Mass: 544.02
• IUPAC Name: 2-[(2S,4S,5S)-5-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-4-(3,4-dichlorophenyl)piperidin-2-yl]acetic acid
• SMILES: Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CC(=O)O)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl
• InChI: InChI=1S/C22H20Cl4N4O4/c1-30-20(16(25)8-28-30)13-7-18(34-21(13)26)22(33)29-17-9-27-11(6-19(31)32)5-12(17)10-2-3-14(23)15(24)4-10/h2-4,7-8,11-12,17,27H,5-6,9H2,1H3,(H,29,33)(H,31,32)/t11-,12-,17+/m0/s1
• InChIKey: MURUWEKCBFWEIV-NVGCLXPQSA-N
• XLogP: 5.01
• TPSA: 109.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.24
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,5S)-5-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-4-(3,4-dichlorophenyl)piperidin-2-yl]acetic acid?

The IUPAC name of 2-[(2S,4S,5S)-5-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-4-(3,4-dichlorophenyl)piperidin-2-yl]acetic acid (CID 155519583) is 2-[(2S,4S,5S)-5-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-4-(3,4-dichlorophenyl)piperidin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,4S,5S)-5-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-4-(3,4-dichlorophenyl)piperidin-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,4S,5S)-5-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-4-(3,4-dichlorophenyl)piperidin-2-yl]acetic acid is Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CC(=O)O)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl.

What is the InChIKey of 2-[(2S,4S,5S)-5-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-4-(3,4-dichlorophenyl)piperidin-2-yl]acetic acid?

The InChIKey is MURUWEKCBFWEIV-NVGCLXPQSA-N. The full InChI is InChI=1S/C22H20Cl4N4O4/c1-30-20(16(25)8-28-30)13-7-18(34-21(13)26)22(33)29-17-9-27-11(6-19(31)32)5-12(17)10-2-3-14(23)15(24)4-10/h2-4,7-8,11-12,17,27H,5-6,9H2,1H3,(H,29,33)(H,31,32)/t11-,12-,17+/m0/s1.

What are the key properties of 2-[(2S,4S,5S)-5-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-4-(3,4-dichlorophenyl)piperidin-2-yl]acetic acid?

2-[(2S,4S,5S)-5-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-4-(3,4-dichlorophenyl)piperidin-2-yl]acetic acid has a molecular weight of 546.24 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S,5S)-5-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-4-(3,4-dichlorophenyl)piperidin-2-yl]acetic acid is sourced from PubChem (CID 155519583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).